Aflatoxin B1


PubChem CID 186907
Molecular Formula C17H12O6
Structure Compound Image
Synonyms
AFLATOXIN B1
1162-65-8
AFB1
AFBI
(-)-Aflatoxin B1
NSC-529592
CCRIS 12
EINECS 214-603-3
UNII-9N2N2Y55MH
BRN 1269174
9N2N2Y55MH
CHEBI:2504
2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione
1H,11H-Cyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione,2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-
DTXSID9020035
MFCD00869647
(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR,9aS)-
2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(2',3':4,5)furo(2,3-h)chromene-1,11-dione
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6aalpha,9aalpha-tetrahydro-4-methoxy-
Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-
NSC 529592
HSDB 3453
NSC529592
(6AR-CIS)-2,3,6A,9A-TETRAHYDRO-4-METHOXYCYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE
10279-73-9
1H,11H-CYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE, 2,3,6A,9A-TETRAHYDRO-4-METHOXY-, (6AR,9AS)-
Aflatoxin B1 2 microg/mL in Acetonitrile
Aflatoxin B(1)
Aflatoxin B1 from Aspergillus flavus, from Aspergillus flavus
5-carboxylate
(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta(c)furo(3',2':4,5)furo(2,3-h)chromene-1,11-dione
03 - Mycotoxins
779 - Aflatoxin
AFLATOXIN B-1
(+/-)-Aflatoxin B1
AFLATOXIN B1 [MI]
AFLATOXIN B1 [HSDB]
BIDD:ER0313
SCHEMBL126480
5 - Mycotoxins in animal feed
CHEMBL1697694
Aflatoxin B1, reference material
DTXCID10820519
DTXSID00873175
BDBM120261
GLXC-20590
804 - Mycotoxins in dried fruits
AMY22311
EX-A5480
HY-N6615
794 - Aflatoxin analysis of spices
AKOS030241596
1ST7205
NCGC00247669-01
1ST7205-100A
2,3,6a,9a-tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzo-pyran-1,11-dione
DA-70626
CS-0034371
Discontinued See D444270 (the trihydrate)
NS00000079
45.06 ppb( inverted exclamation markA9.27 ppb)
Aflatoxin B1 Solution in Acetonitrile, 100ug/mL
Q4689278
(6aR-cis)-2,3,6a,9a-Tetrahydro-4-methoxycyclopenta
WLN: T F5 C6 B655 DOV GV OO QO RUT&&TTJ LO1
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-
Aflatoxin B1, B2, G1, G2 and Ochratoxin A Mixture 1 microg/mL in Acetonitrile
1-CYCLOPENTENE-1-CARBOXYLIC ACID, 2-(3A,8A-DIHYDRO-4-HYDROXY-6-METHOXYFURO(2,3-B)BENZOFURAN-5-YL)-5-OXO-, DELTA-LACTONE
2,3,6aa,9aa-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(l)benzopyran-1,11-dione
Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-
Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a,9a-tetrahydro-4-methoxy-, (6aR-cis)-
Cyclopenta[c]furo[3',5]furo[2,3-h][1]benzopyran-1,11-dione, 2,3,6a.alpha.,9a.alpha.-tetrahydro-4-methoxy-

Computed Descriptors


IUPAC Name (3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
Canonical SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
InChIKey OQIQSTLJSLGHID-WNWIJWBNSA-N

Computed Properties

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Molecular Weight 312.27 g/mol
XLogP3 1.6
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 1
Exact Mass 312.063
Monoisotopic Mass 312.063
Topological Polar Surface Area 71.1
Heavy Atom Count 23
Formal Charge 0
Complexity 650
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D009676 - Noxae
  • D011042 - Poisons
  • D000348 - Aflatoxins|D009676 - Noxae
  • D011042 - Poisons
  • D009183 - Mycotoxins
  • 1 pairs of Verified P450 and Aflatoxin B1


    Insect Gene Symbol Validation Reference
    Helicoverpa armigera CYP6AE19 R